MD Computational Approach to Elucidate Thermal Conduction in Polymers

Abstract

Understanding thermal conduction mechanism in polymer insulating materials is crucial for the development of insulating materials with high thermal conductivity (TC). This paper reveals the difference in thermal conduction between crystalline and amorphous polyethylene (PE) from an atomistic point of view. The results imply that the strength of the bond angle is most influential on the TC of crystalline PE, while the depth of the Lennard-Jones potential has a significant influence on that of amorphous PE. The method proposed in this paper can clarify the relationship between molecular structure and TC, offering guidelines for molecular design.